chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL4560034 | Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC3CN(Cc4n[nH]c(=O)n4C)C3)[nH]c3ccc(Cl)cc23)c1 |
CHEMBL4560035 | C=CC(=O)Nc1cccc(CN2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)CC2)c1.O=C(O)C(F)(F)F |
CHEMBL4560036 | CCOc1ccc(CN(C)c2cc(-c3ccccc3)c3ccccc3n2)cc1OC |
CHEMBL12335 | CN/C(S)=N/S(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1[S+](C)[O-] |
CHEMBL12336 | C[N+](CCCl)(CCCl)Cc1ccc(S(C)(=O)=O)cc1.[Cl-] |
CHEMBL12337 | CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)CCCC[n+]2ccccc2)CCCC1.[Br-] |
CHEMBL12338 | CN1CCN(C)C1=O |
CHEMBL12339 | CC1(C)C=C(n2ccccc2=O)c2cc(S(=O)(=O)Nc3ccccc3)ccc2O1 |
CHEMBL4560044 | CC(=C(C#N)C#N)c1ccc(Cl)cc1Cl |
CHEMBL4560045 | O=C(Nc1nc2cc(CN3CCN(CCOCCOCCOCCOc4ccc5c(c4)C(=O)N(C4CCCNC4=O)C5=O)CC3)ccc2n1[C@H]1CC[C@@H](CO)CC1)c1cccc(C(F)(F)F)c1 |
CHEMBL4560046 | CC(=O)N1CCN(c2ccc(CN3CCCC[C@H](c4ccccc4)S3(=O)=O)c(F)c2)CC1 |
CHEMBL4560047 | COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NOCc2ccccc2F)cc1 |
CHEMBL4560048 | Cn1c(=O)oc2ccc(S(=O)(=O)Nc3ccc4c(c3)CCCC4)cc21 |
CHEMBL4560049 | CN1CCN(CC(=O)Nc2n[nH]c3ncccc23)CC1 |
CHEMBL12065 | COC(=O)C1CC2=C(CN1)N(C)c1ccccc1C2 |
CHEMBL12091 | Nc1nc(=O)n(C2OC(CO)C(Cl)C2O)cc1F |
CHEMBL12092 | COC(=O)c1cnc2ccccc2c1 |
CHEMBL12093 | CCOC(=O)c1cnc2nc(NS(=O)(=O)c3ccc(Cl)cc3)nn2c1N |
CHEMBL12094 | Cc1c(CN(C)c2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)cnc2nc(N)nc(N)c12 |
CHEMBL12095 | CC1(C)CC1C(=O)N/C(=C\CCCCC(=O)O)C(=O)O |
CHEMBL12096 | C/C=C(\NC(=O)C(C)C)C(=O)O |
CHEMBL12020 | CCC/C(CC1CCc2c(cccc2OCC(=O)O)C1)=N\OC(c1ccccc1)c1cccnc1 |
CHEMBL12021 | CCCCN(CCC)C1Cc2cccc3nc(O)n(c23)C1 |
CHEMBL12112 | CC(C)Sc1ccc(CC2CCN(C3CCN(C(=O)c4cnnc5ccccc45)CC3)CC2)cc1 |
CHEMBL12113 | c1csc(-c2cn3ccsc3n2)c1 |
CHEMBL12044 | COC(=O)C1=Cc2c([nH]c3ccccc23)C(c2cccnc2)N1 |
CHEMBL12045 | C/C=C(\NC(=O)CCCC)C(=O)O |
CHEMBL12134 | CCCCCCCCCCC1=NN(c2c(C)cccc2C)C(=O)C1 |
CHEMBL12135 | C[N+](CCCl)(CCCl)Cc1cccc2cccc([N+](=O)[O-])c12.[Cl-] |
CHEMBL12136 | CC(=N)Nc1nnc(-c2ccccc2C)s1 |
CHEMBL12067 | CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CCCCCC1.[I-] |
CHEMBL12070 | CCCCCCCCCCCCCC[C@]1(C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)CO1 |
CHEMBL12072 | O=C1NC(=O)C(CC#Cc2ccccc2)(S(=O)(=O)c2ccccc2)S1 |
CHEMBL12073 | O=C(O)c1ccc(O)c(C(=O)/C=C/c2cccc(OCc3ccccc3)c2)c1 |
CHEMBL12154 | CC(C)(C)c1cc(-c2n[nH]c(N)n2)cc(C(C)(C)C)c1O |
CHEMBL12179 | CCCCCCn1ccccc1=O |
CHEMBL12181 | C=CCCC(=O)N/C(=C\C)C(=O)O |
CHEMBL1163421 | COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C2=CN(CC(=O)OC(C)C)C(C)=C(C(C)=O)C2C)c1 |
CHEMBL12183 | CCCCCCCCCCCCCCCCNC(=O)OC[C@@H]1C[C@@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)S1.[Cl-] |
CHEMBL12184 | CCCCC/C=C\C/C=C\C/C=C\Cc1ccccc1CCCC(=O)O |
CHEMBL12025 | O=C(Cc1ccccc1)NCCc1c[nH]cn1 |
CHEMBL12026 | O=C1NC(=O)C(CC#Cc2cccc(Cl)c2)(S(=O)(=O)c2ccccc2)S1 |
CHEMBL12027 | C/C=C(\NC(=O)CCCCCCCCC)C(=O)O |
CHEMBL12117 | O=C(O)Cc1ccc2c(c1)NCc1ccccc1C2=O |
CHEMBL12118 | Cc1cc(Cl)cc(-n2ncc(=O)[nH]c2=O)c1 |
CHEMBL12119 | CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CCC1.[I-] |
CHEMBL12121 | O=NN(CCF)C(=O)NC1CCS(=O)(=O)CC1 |
CHEMBL1163415 | O=c1c(CO)coc2cccc(OCC3CCCCC3)c12 |
CHEMBL12137 | CC(=O)OC(C)C[N+](C)(C)C.[I-] |
CHEMBL12138 | CC1(C)C=C(n2ccccc2=O)c2cc(S(=O)(=O)c3ccccc3)ccc2O1 |
CHEMBL12139 | CC1(C)C=C(n2ccccc2=O)c2cc(S(=O)(=O)NC(=O)Nc3ccccc3)ccc2O1 |
CHEMBL12228 | Cc1cccc(C(=O)N2CCC(N3CCC(Cc4ccc(SC(C)C)cc4)CC3)CC2)c1N |
CHEMBL12229 | CCc1cccc(-c2cc(O)c(Sc3ccccc3C(C)C)c(=O)o2)c1 |
CHEMBL12155 | CC(C)C[C@@H](CO)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(C)(C)C |
CHEMBL12157 | CCCN(CCC)C1Cc2cccc3nc(S)n(c23)C1 |
CHEMBL12158 | CSCC/N=C(\NC#N)NCCCc1c[nH]cn1 |
CHEMBL12159 | C/C=C(\NC(=O)CCCNC(=O)CC(C)C)C(=O)O |
CHEMBL12273 | O=C1NC(=O)C(CC#Cc2ccc(Cl)cc2)(S(=O)(=O)c2ccc(F)cc2)S1 |
CHEMBL12274 | CC(C)n1ccccc1=O |
CHEMBL12275 | O=C(Nc1ccccn1)C(F)(F)F |
CHEMBL12209 | CCCOC(=O)C1C2C(=O)CC(c3ccc(O)cc32)C1C(=O)OCC[Si](C)(C)C |
CHEMBL12210 | CN/C(S)=N/S(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1C(C)C |
CHEMBL12295 | O=S(=O)(CS(=O)(=O)C(F)(F)F)c1ccc(SC(F)(F)C(F)F)c(Cl)c1 |
CHEMBL12296 | O=C(NCCc1cccc2ccccc12)C1CCC1 |
CHEMBL12297 | Nc1nc(N)c2nnn(C3CC(CO)CC3O)c2n1 |
CHEMBL12230 | O=S(=O)(CS(=O)(=O)C(F)(F)F)c1ccccc1 |
CHEMBL12231 | Nc1ccc(-c2nc3ccccc3s2)cc1Cl |
CHEMBL12232 | CCCCCC(C)NC(=O)N(CCCl)N=O |
CHEMBL12378 | Cc1noc(C2=CCCN(C)C2)n1 |
CHEMBL12379 | COc1ccc(OCC(O)CNC(C)COCC(C)OCC(C)OCC(C)N(CC(O)COc2ccc(OC)cc2)CC(O)COc2ccc(OC)cc2)cc1 |
CHEMBL12380 | CC1(C)C=C(n2ccccc2=O)c2cc(S(=O)(=O)Nc3ccc(C#N)cc3)ccc2O1 |
CHEMBL12382 | CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CCCCC1.[I-] |
CHEMBL12384 | CN(CCBr)CCBr |
CHEMBL12247 | CCCCNC1Cc2cccc3nc(O)n(c23)C1 |
CHEMBL505 | CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1 |
CHEMBL1163433 | CCCC1C(C(=O)NC(C)c2ccccc2)=CN(CC(=O)OC(C)C)C=C1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNc1cccc(OC)c1 |
CHEMBL12250 | CN/C(S)=N/S(=O)(=O)c1cc2c(cc1OC)OCCC2CNC(=O)c1cc(Cl)ccc1OC |
CHEMBL12276 | C[N+](CCCl)(CCCl)Cc1cccc2c([N+](=O)[O-])cccc12.[Cl-] |
CHEMBL12363 | CNC(=O)NS(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1OC |
CHEMBL12364 | O=C(CN1CCCCC1=O)NCCN1CCN(c2ccc(F)cc2OCC(F)(F)F)CC1 |
CHEMBL12365 | O=S(=O)(CS(=O)(=O)C(F)(F)F)c1ccc(NS(=O)(=O)C(F)(F)F)cc1 |
CHEMBL12366 | CCCN(CCC)C1Cc2cccc3c2N(C1)C(=O)CO3 |
CHEMBL12299 | CCN(CC)CCN(Cc1ccccc1)C(=O)c1ccc(-n2ccnc2)cc1 |
CHEMBL12022 | COc1ccc(C#CCC2(S(=O)(=O)c3ccccc3)SC(=O)NC2=O)cc1 |
CHEMBL3833385 | COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc3c(c2)O[C@@H](c2cnc(C4CC4)s2)n2c-3cc3cc(-c4c[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)n4)ccc32)c[nH]1)C(C)C |
CHEMBL3833388 | CCC[N+]12[C@H]3C[C@@]45c6ccccc6N(C)[C@H]4[C@@H]1C[C@@H]([C@H](CC)[C@H]2O)[C@H]3[C@H]5O.O=C([O-])C(O)C(O)C(=O)O |
CHEMBL12024 | CCN(CC)C(=O)N(CC)CC |
CHEMBL12385 | O=S(=O)([O-])Nc1ccc(-c2nc3ccccc3s2)cc1I.[Na+] |
CHEMBL12386 | COc1cc(NC(=O)c2cc(OCCCN(C)C)nn2Cc2ccccc2)cc(OC)c1OC |
CHEMBL12046 | COc1ccc2[nH]c3c(c2c1)C=CNC3 |
CHEMBL12048 | Cc1cccc(C[N+](C)(CCCl)CCCl)c1[N+](=O)[O-].[Cl-] |
CHEMBL12049 | C/C=C(\NC(=O)CCCc1ccccc1)C(=O)O |
CHEMBL12050 | CC(=O)SCC1CCCN(CC(N)=O)C1=O |
CHEMBL12340 | C/C(CC1CCc2c(cccc2OCC(=O)O)C1)=N\OC(c1ccccc1)c1cccnc1 |
CHEMBL12341 | CCCCC/C=C(\NC(=O)CC(C)C)C(=O)O |
CHEMBL1163432 | Cc1cc(O)cc(C)c1/C=C1\CCCN=C1c1cccnc1 |
CHEMBL12342 | Cc1cn2cc(-c3cccs3)nc2s1 |
CHEMBL12343 | C[C@@H]1O[C@H](C[N+](C)(C)C)CC1(F)F |
CHEMBL515 | O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1 |
CHEMBL12344 | CN(C)CCCSC(=N)N |
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